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{
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{
"id": "mp-504426",
"created_at": "2022-09-04T14:42:14.348597Z",
"structure_string": "Li4 H20 S4 N8 O16\n1.0\n5.137291 0.000000 0.000000\n0.000000 9.161966 0.000000\n0.000000 0.000000 10.052383\nLi H S N O\n4 20 4 8 16\ndirect\n0.747600 0.564855 0.331240 Li\n0.247600 0.435145 0.668760 Li\n0.747600 0.935145 0.831240 Li\n0.247600 0.064855 0.168760 Li\n0.231779 0.614685 0.118419 H\n0.731779 0.385315 0.881581 H\n0.231779 0.885315 0.618419 H\n0.731779 0.114685 0.381581 H\n0.436843 0.531147 0.014287 H\n0.936843 0.468853 0.985713 H\n0.436843 0.968853 0.514287 H\n0.936843 0.031147 0.485713 H\n0.312237 0.818061 0.343057 H\n0.812237 0.181939 0.656943 H\n0.312237 0.681939 0.843057 H\n0.812237 0.318061 0.156943 H\n0.082024 0.740107 0.443610 H\n0.582024 0.259893 0.556390 H\n0.082024 0.759893 0.943610 H\n0.582024 0.240107 0.056390 H\n0.406201 0.715345 0.473086 H\n0.906201 0.284655 0.526914 H\n0.406201 0.784655 0.973086 H\n0.906201 0.215345 0.026914 H\n0.745384 0.867734 0.158350 S\n0.245384 0.132266 0.841650 S\n0.745384 0.632266 0.658350 S\n0.245384 0.367734 0.341650 S\n0.255438 0.581236 0.021721 N\n0.755438 0.418764 0.978279 N\n0.255438 0.918764 0.521721 N\n0.755438 0.081236 0.478279 N\n0.264922 0.788792 0.440800 N\n0.764922 0.211208 0.559200 N\n0.264922 0.711208 0.940800 N\n0.764922 0.288792 0.059200 N\n0.462457 0.888086 0.191982 O\n0.962457 0.111914 0.808018 O\n0.462457 0.611914 0.691982 O\n0.962457 0.388086 0.308018 O\n0.764127 0.842252 0.010533 O\n0.264127 0.157748 0.989467 O\n0.764127 0.657748 0.510533 O\n0.264127 0.342252 0.489467 O\n0.850321 0.738831 0.228913 O\n0.350321 0.261169 0.771087 O\n0.850321 0.761169 0.728913 O\n0.350321 0.238831 0.271087 O\n0.390568 0.502107 0.305562 O\n0.890568 0.497893 0.694438 O\n0.390568 0.997893 0.805562 O\n0.890568 0.002107 0.194438 O\n",
"nsites": 52,
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"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-S",
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"density_atomic": 0.10990348752533877,
"volume": 473.14240130925015,
"volume_molar": 5.479481038862909,
"formula_full": "Li4 H20 S4 N8 O16",
"formula_reduced": "LiH5S(NO2)2",
"formula_anonymous": "ABC2D4E5",
"energy": -300.85365913,
"energy_per_atom": -5.785647290961538,
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"energy_uncorrected": -286.97365913,
"band_gap": 5.619999999999999,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:35:40.628000Z",
"spacegroup": 33
},
{
"id": "mp-754499",
"created_at": "2022-09-04T14:42:14.357600Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.804861 0.000000 0.000000\n0.000000 5.089238 0.000000\n0.000000 0.719214 8.677696\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477004 0.788841 0.816206 Li\n0.977004 0.211159 0.183794 Li\n0.253127 0.226822 0.654003 Mn\n0.753127 0.773178 0.345997 Mn\n0.249003 0.280641 0.927225 C\n0.749003 0.719359 0.072775 C\n0.756963 0.252460 0.582958 S\n0.256963 0.747540 0.417042 S\n0.708589 0.690707 0.937261 O\n0.259492 0.049599 0.866644 O\n0.278184 0.476208 0.818608 O\n0.934394 0.200942 0.675034 O\n0.581948 0.158896 0.671647 O\n0.267684 0.872100 0.567157 O\n0.735765 0.545371 0.541130 O\n0.235765 0.454629 0.458870 O\n0.767684 0.127900 0.432843 O\n0.081948 0.841104 0.328353 O\n0.434394 0.799058 0.324966 O\n0.778184 0.523792 0.181392 O\n0.759492 0.950401 0.133356 O\n0.208589 0.309293 0.062739 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.408577366734021,
"density_atomic": 0.07320592445739679,
"volume": 300.52212526601187,
"volume_molar": 8.226302453846708,
"formula_full": "Li2 Mn2 C2 S2 O14",
"formula_reduced": "LiMnCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.73134330000002,
"energy_per_atom": -7.351424695454546,
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"updated_at": "2021-11-28T01:35:39.908000Z",
"spacegroup": 4
},
{
"id": "mp-10115",
"created_at": "2022-09-04T14:42:14.366786Z",
"structure_string": "Th1 B2 Ir3\n1.0\n2.745212 -4.754846 0.000000\n2.745212 4.754846 0.000000\n0.000000 0.000000 3.247741\nTh B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 6,
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"elements": [
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"B",
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],
"chemical_system": "B-Ir-Th",
"density": 16.261709275875457,
"density_atomic": 0.07076646838212343,
"volume": 84.78591820636456,
"volume_molar": 8.509878898409568,
"formula_full": "Th1 B2 Ir3",
"formula_reduced": "ThB2Ir3",
"formula_anonymous": "AB2C3",
"energy": -51.49400498,
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"updated_at": "2021-11-28T01:35:45.484000Z",
"spacegroup": 191
},
{
"id": "mp-1233096",
"created_at": "2022-09-04T14:42:14.382957Z",
"structure_string": "Sr2 Mg1 V2 Si4 O14\n1.0\n5.223630 0.000000 -2.034521\n0.000000 7.326786 0.000000\n-0.266044 0.000000 7.972618\nSr Mg V Si O\n2 1 2 4 14\ndirect\n0.186375 0.750000 0.362898 Sr\n0.776969 0.250000 0.614505 Sr\n0.672577 0.750000 0.950151 Mg\n0.923212 0.750000 0.751010 V\n0.098837 0.250000 0.217598 V\n0.378562 0.469268 0.778932 Si\n0.598479 0.523742 0.222909 Si\n0.598479 0.976258 0.222909 Si\n0.378562 0.030732 0.778932 Si\n0.646455 0.750000 0.281253 O\n0.410865 0.250000 0.757977 O\n0.473824 0.531520 0.997648 O\n0.473824 0.968480 0.997648 O\n0.590908 0.566733 0.719367 O\n0.887274 0.435461 0.287688 O\n0.408360 0.064259 0.311046 O\n0.081973 0.973959 0.668555 O\n0.000755 0.250000 0.994885 O\n0.032696 0.750000 0.039098 O\n0.887274 0.064539 0.287688 O\n0.590908 0.933267 0.719367 O\n0.081973 0.526041 0.668555 O\n0.408360 0.435741 0.311046 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Mg",
"V",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Sr-V",
"density": 3.5164310821694036,
"density_atomic": 0.07636994576195434,
"volume": 301.16559296363994,
"volume_molar": 7.885485186503937,
"formula_full": "Sr2 Mg1 V2 Si4 O14",
"formula_reduced": "Sr2MgV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -181.80816493,
"energy_per_atom": -7.904702823043478,
"energy_above_hull": null,
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"energy_uncorrected": -168.79016493,
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"updated_at": "2021-11-28T01:35:44.515000Z",
"spacegroup": 6
},
{
"id": "mp-1187249",
"created_at": "2022-09-04T14:42:14.383586Z",
"structure_string": "Sr2 La6\n1.0\n3.907892 -6.768667 0.000000\n3.907892 6.768667 0.000000\n0.000000 0.000000 6.187690\nSr La\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.160387 0.320775 0.250000 La\n0.679225 0.839613 0.250000 La\n0.160387 0.839613 0.250000 La\n0.839613 0.679225 0.750000 La\n0.320775 0.160387 0.750000 La\n0.839613 0.160387 0.750000 La\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"La"
],
"chemical_system": "La-Sr",
"density": 5.116761462166213,
"density_atomic": 0.02443913004112232,
"volume": 327.34389426051007,
"volume_molar": 24.64138760204185,
"formula_full": "Sr2 La6",
"formula_reduced": "SrLa3",
"formula_anonymous": "AB3",
"energy": -31.82974276,
"energy_per_atom": -3.978717845,
"energy_above_hull": null,
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"energy_uncorrected": -31.82974276,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:40.031000Z",
"spacegroup": 194
},
{
"id": "mp-770687",
"created_at": "2022-09-04T14:42:14.388028Z",
"structure_string": "Li4 Cr8 O20\n1.0\n8.000490 0.000000 0.000000\n0.000000 8.278180 0.000000\n0.000000 0.000000 6.085005\nLi Cr O\n4 8 20\ndirect\n0.154831 0.341373 0.750000 Li\n0.345169 0.841373 0.750000 Li\n0.654831 0.158627 0.250000 Li\n0.845169 0.658627 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.145450 0.333699 0.250000 Cr\n0.354550 0.833699 0.250000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.645450 0.166301 0.750000 Cr\n0.854550 0.666301 0.750000 Cr\n0.992263 0.522870 0.750000 O\n0.117970 0.216844 0.022637 O\n0.117970 0.216844 0.477363 O\n0.132242 0.945966 0.750000 O\n0.149667 0.911207 0.250000 O\n0.350333 0.411207 0.250000 O\n0.367758 0.445966 0.750000 O\n0.382030 0.716844 0.477363 O\n0.382030 0.716844 0.022637 O\n0.507737 0.022870 0.750000 O\n0.492263 0.977130 0.250000 O\n0.617970 0.283156 0.977363 O\n0.617970 0.283156 0.522637 O\n0.632242 0.554034 0.250000 O\n0.649667 0.588793 0.750000 O\n0.850333 0.088793 0.750000 O\n0.867758 0.054034 0.250000 O\n0.882030 0.783156 0.977363 O\n0.882030 0.783156 0.522637 O\n0.007737 0.477130 0.250000 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 3.1468158191138884,
"density_atomic": 0.0794031235081614,
"volume": 403.00681618287854,
"volume_molar": 7.5842617946648145,
"formula_full": "Li4 Cr8 O20",
"formula_reduced": "LiCr2O5",
"formula_anonymous": "AB2C5",
"energy": -246.88946877,
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"updated_at": "2021-11-28T01:35:42.088000Z",
"spacegroup": 62
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{
"id": "mp-865653",
"created_at": "2022-09-04T14:42:14.400050Z",
"structure_string": "Ti1 Nb1 Re2\n1.0\n0.000000 3.170111 3.170111\n3.170111 0.000000 3.170111\n3.170111 3.170111 0.000000\nTi Nb Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n",
"nsites": 4,
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],
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"density": 13.374318530550559,
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"volume": 63.71671880174815,
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"formula_full": "Ti1 Nb1 Re2",
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"updated_at": "2021-11-28T01:35:40.783000Z",
"spacegroup": 225
},
{
"id": "mp-1182576",
"created_at": "2022-09-04T14:42:14.408876Z",
"structure_string": "Ba2 O20\n1.0\n5.925285 0.000000 0.000000\n0.000000 5.925285 0.000000\n0.000000 0.000000 9.556726\nBa O\n2 20\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.500000 0.500000 0.315373 O\n0.500000 0.500000 0.815373 O\n0.500000 0.500000 0.684627 O\n0.500000 0.500000 0.184627 O\n0.106109 0.357262 0.433406 O\n0.893891 0.642738 0.433406 O\n0.642738 0.106109 0.433406 O\n0.357262 0.893891 0.433406 O\n0.893891 0.357262 0.933406 O\n0.106109 0.642738 0.933406 O\n0.357262 0.106109 0.933406 O\n0.642738 0.893891 0.933406 O\n0.893891 0.642738 0.566594 O\n0.106109 0.357262 0.566594 O\n0.357262 0.893891 0.566594 O\n0.642738 0.106109 0.566594 O\n0.106109 0.642738 0.066594 O\n0.893891 0.357262 0.066594 O\n0.642738 0.893891 0.066594 O\n0.357262 0.106109 0.066594 O\n",
"nsites": 22,
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"elements": [
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"density": 2.9429105019607507,
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"volume": 335.5271154128786,
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"formula_full": "Ba2 O20",
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{
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{
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}